REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3oi0_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 R N 1.210 121.733 120.500 0.038 0.000 3.152 3 R HA 0.095 4.435 4.340 -0.000 0.000 0.209 3 R C 0.790 177.119 176.300 0.048 0.000 1.649 3 R CA -0.253 55.872 56.100 0.042 0.000 1.185 3 R CB -0.519 29.801 30.300 0.033 0.000 1.258 3 R HN 0.586 nan 8.270 nan 0.000 0.656 4 I N 0.768 121.374 120.570 0.059 0.000 2.113 4 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 4 I C 1.638 177.800 176.117 0.074 0.000 1.070 4 I CA 1.384 62.725 61.300 0.068 0.000 1.332 4 I CB -1.141 36.907 38.000 0.080 0.000 1.044 4 I HN 0.398 nan 8.210 nan 0.000 0.402 5 A N 0.091 122.958 122.820 0.079 0.000 3.179 5 A HA 0.589 4.909 4.320 -0.000 0.000 0.213 5 A C 1.731 179.349 177.584 0.058 0.000 1.752 5 A CA 0.236 52.321 52.037 0.079 0.000 0.857 5 A CB -1.066 17.990 19.000 0.093 0.000 1.798 5 A HN 0.310 nan 8.150 nan 0.000 0.606 6 G N -1.189 107.642 108.800 0.052 0.000 2.771 6 G HA2 0.051 4.011 3.960 -0.000 0.000 0.214 6 G HA3 0.051 4.011 3.960 -0.000 0.000 0.214 6 G C 0.391 175.309 174.900 0.031 0.000 1.331 6 G CA 1.723 46.844 45.100 0.035 0.000 0.812 6 G HN 1.027 nan 8.290 nan 0.000 0.628 7 V N 1.088 121.019 119.914 0.028 0.000 2.592 7 V HA 0.400 4.520 4.120 -0.000 0.000 0.278 7 V C -0.700 175.413 176.094 0.032 0.000 1.087 7 V CA -0.165 62.150 62.300 0.024 0.000 1.282 7 V CB 0.275 32.105 31.823 0.012 0.000 1.543 7 V HN 0.393 nan 8.190 nan 0.000 0.606 8 E N 1.681 121.909 120.200 0.046 0.000 2.283 8 E HA 0.531 4.881 4.350 -0.000 0.000 0.258 8 E C -1.427 175.215 176.600 0.069 0.000 0.893 8 E CA -0.582 55.854 56.400 0.060 0.000 0.798 8 E CB 2.544 32.291 29.700 0.080 0.000 1.242 8 E HN 0.345 nan 8.360 nan 0.000 0.414 9 I N 4.690 125.299 120.570 0.065 0.000 2.405 9 I HA 0.242 4.412 4.170 -0.000 0.000 0.280 9 I C -2.151 174.021 176.117 0.092 0.000 1.027 9 I CA -1.931 59.409 61.300 0.068 0.000 1.161 9 I CB 0.763 38.792 38.000 0.048 0.000 1.300 9 I HN 0.217 nan 8.210 nan 0.000 0.463 10 P HA 0.436 nan 4.420 nan 0.000 0.281 10 P C -0.568 176.796 177.300 0.107 0.000 1.252 10 P CA -0.483 62.714 63.100 0.162 0.000 0.778 10 P CB 1.319 33.103 31.700 0.139 0.000 0.895 11 R N 1.500 122.068 120.500 0.114 0.000 2.930 11 R HA 0.305 4.645 4.340 -0.000 0.000 0.257 11 R C 0.299 176.639 176.300 0.065 0.000 1.107 11 R CA -0.987 55.157 56.100 0.074 0.000 0.999 11 R CB 0.669 31.006 30.300 0.061 0.000 1.209 11 R HN 0.329 nan 8.270 nan 0.000 0.486 12 N N 1.401 120.128 118.700 0.045 0.000 2.693 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.255 12 N C -1.115 174.415 175.510 0.033 0.000 0.975 12 N CA 1.484 54.555 53.050 0.035 0.000 0.792 12 N CB -0.619 37.888 38.487 0.034 0.000 0.931 12 N HN 0.376 nan 8.380 nan 0.000 0.541 13 K N -0.448 119.968 120.400 0.026 0.000 2.522 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.275 13 K C -0.165 176.431 176.600 -0.006 0.000 1.006 13 K CA -0.979 55.313 56.287 0.009 0.000 0.890 13 K CB 2.171 34.672 32.500 0.002 0.000 1.475 13 K HN 0.112 nan 8.250 nan 0.000 0.441 14 R N 0.172 120.662 120.500 -0.018 0.000 2.643 14 R HA 0.058 4.398 4.340 -0.000 0.000 0.270 14 R C 1.019 177.301 176.300 -0.030 0.000 1.061 14 R CA -0.307 55.782 56.100 -0.019 0.000 1.107 14 R CB -0.054 30.235 30.300 -0.019 0.000 0.999 14 R HN 0.498 nan 8.270 nan 0.000 0.460 15 V N -1.142 118.763 119.914 -0.015 0.000 2.809 15 V HA -0.191 3.929 4.120 -0.000 0.000 0.256 15 V C 1.564 177.648 176.094 -0.017 0.000 1.080 15 V CA 1.618 63.912 62.300 -0.010 0.000 1.102 15 V CB -0.822 31.006 31.823 0.008 0.000 0.705 15 V HN 0.925 nan 8.190 nan 0.000 0.475 16 D N 1.341 121.728 120.400 -0.021 0.000 2.218 16 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 16 D C 1.863 178.129 176.300 -0.056 0.000 0.976 16 D CA 1.739 55.726 54.000 -0.022 0.000 0.853 16 D CB -0.481 40.308 40.800 -0.018 0.000 0.939 16 D HN 0.480 nan 8.370 nan 0.000 0.481 17 V N 0.537 120.396 119.914 -0.092 0.000 3.125 17 V HA 0.168 4.288 4.120 -0.000 0.000 0.249 17 V C 2.707 178.631 176.094 -0.283 0.000 1.113 17 V CA 0.786 62.981 62.300 -0.175 0.000 1.106 17 V CB -0.202 31.516 31.823 -0.175 0.000 0.768 17 V HN 0.313 nan 8.190 nan 0.000 0.468 18 A N 0.600 123.308 122.820 -0.186 0.000 1.877 18 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 18 A C 2.126 179.653 177.584 -0.094 0.000 1.186 18 A CA 1.505 53.449 52.037 -0.156 0.000 0.620 18 A CB -0.523 18.455 19.000 -0.036 0.000 0.822 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 L N 0.158 121.356 121.223 -0.042 0.000 2.127 19 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 19 L C 2.631 179.494 176.870 -0.011 0.000 1.089 19 L CA 2.305 57.153 54.840 0.013 0.000 0.757 19 L CB -2.107 39.979 42.059 0.046 0.000 0.899 19 L HN 0.409 nan 8.230 nan 0.000 0.434 20 T N -0.899 113.601 114.554 -0.090 0.000 2.624 20 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 20 T C 1.680 176.396 174.700 0.028 0.000 1.041 20 T CA 1.487 63.532 62.100 -0.091 0.000 1.159 20 T CB -0.563 68.189 68.868 -0.193 0.000 0.863 20 T HN 0.359 nan 8.240 nan 0.000 0.434 21 Y N 0.830 121.134 120.300 0.008 0.000 2.716 21 Y HA 0.114 4.664 4.550 -0.000 0.000 0.302 21 Y C 0.768 176.686 175.900 0.030 0.000 1.160 21 Y CA -0.551 57.558 58.100 0.016 0.000 1.362 21 Y CB -0.599 37.874 38.460 0.022 0.000 0.988 21 Y HN 0.242 nan 8.280 nan 0.000 0.546 22 I N -0.648 120.019 120.570 0.163 0.000 2.437 22 I HA 0.038 4.208 4.170 -0.000 0.000 0.298 22 I C -0.461 175.716 176.117 0.100 0.000 0.984 22 I CA -1.047 60.332 61.300 0.131 0.000 1.214 22 I CB 0.848 38.912 38.000 0.106 0.000 1.365 22 I HN -0.101 nan 8.210 nan 0.000 0.469 23 Y N 4.511 124.820 120.300 0.015 0.000 2.486 23 Y HA 0.428 4.978 4.550 0.000 0.000 0.348 23 Y C 0.967 176.839 175.900 -0.047 0.000 1.000 23 Y CA 0.602 58.694 58.100 -0.014 0.000 1.253 23 Y CB 0.343 38.799 38.460 -0.007 0.000 1.140 23 Y HN 0.791 nan 8.280 nan 0.000 0.526 24 G N 4.637 113.331 108.800 -0.177 0.000 2.192 24 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.193 24 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.193 24 G C -0.722 173.966 174.900 -0.352 0.000 0.999 24 G CA -0.080 44.897 45.100 -0.206 0.000 0.659 24 G HN 0.516 nan 8.290 nan 0.000 0.503 25 I N 1.077 121.503 120.570 -0.240 0.000 2.534 25 I HA 0.668 4.838 4.170 -0.000 0.000 0.286 25 I C 0.790 176.816 176.117 -0.150 0.000 1.094 25 I CA 0.172 61.339 61.300 -0.222 0.000 1.055 25 I CB 1.622 39.580 38.000 -0.070 0.000 1.225 25 I HN 0.227 nan 8.210 nan 0.000 0.435 26 G N 3.288 111.989 108.800 -0.164 0.000 3.194 26 G HA2 0.303 4.263 3.960 -0.000 0.000 0.160 26 G HA3 0.303 4.263 3.960 -0.000 0.000 0.160 26 G C 0.509 175.364 174.900 -0.076 0.000 1.267 26 G CA -0.147 44.885 45.100 -0.114 0.000 0.962 26 G HN 0.410 nan 8.290 nan 0.000 0.612 27 K N -0.550 119.812 120.400 -0.063 0.000 2.262 27 K HA 0.343 4.663 4.320 -0.000 0.000 0.200 27 K C 2.277 178.863 176.600 -0.024 0.000 1.049 27 K CA 1.387 57.649 56.287 -0.041 0.000 0.979 27 K CB -0.226 32.252 32.500 -0.037 0.000 0.773 27 K HN 0.318 nan 8.250 nan 0.000 0.474 28 A N 0.645 123.446 122.820 -0.033 0.000 1.835 28 A HA -0.002 4.318 4.320 -0.000 0.000 0.213 28 A C 1.877 179.474 177.584 0.021 0.000 1.210 28 A CA 0.937 52.968 52.037 -0.009 0.000 0.605 28 A CB -0.408 18.579 19.000 -0.023 0.000 0.860 28 A HN 0.233 nan 8.150 nan 0.000 0.447 29 R N -0.149 120.328 120.500 -0.037 0.000 2.397 29 R HA -0.035 4.305 4.340 -0.000 0.000 0.213 29 R C 1.864 178.253 176.300 0.149 0.000 1.102 29 R CA 0.661 56.760 56.100 -0.001 0.000 1.040 29 R CB -0.296 29.744 30.300 -0.434 0.000 0.844 29 R HN 0.549 nan 8.270 nan 0.000 0.478 30 A N 0.731 123.598 122.820 0.079 0.000 1.924 30 A HA -0.007 4.313 4.320 -0.000 0.000 0.211 30 A C 1.568 179.210 177.584 0.096 0.000 1.198 30 A CA 0.586 52.676 52.037 0.089 0.000 0.657 30 A CB 0.205 19.219 19.000 0.024 0.000 0.852 30 A HN 0.098 nan 8.150 nan 0.000 0.454 31 K N -0.163 120.281 120.400 0.073 0.000 2.458 31 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 31 K C 1.303 177.957 176.600 0.091 0.000 1.024 31 K CA 0.190 56.515 56.287 0.062 0.000 1.108 31 K CB 0.332 32.852 32.500 0.034 0.000 0.846 31 K HN 0.418 nan 8.250 nan 0.000 0.518 32 E N 0.508 120.804 120.200 0.159 0.000 2.307 32 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 32 E C 0.563 177.325 176.600 0.269 0.000 0.975 32 E CA 0.241 56.776 56.400 0.223 0.000 0.878 32 E CB 0.428 30.324 29.700 0.328 0.000 0.845 32 E HN 0.177 nan 8.360 nan 0.000 0.488 33 A N 1.079 124.085 122.820 0.311 0.000 2.579 33 A HA 0.292 4.612 4.320 -0.000 0.000 0.273 33 A C 1.212 178.840 177.584 0.072 0.000 1.363 33 A CA -0.115 52.100 52.037 0.298 0.000 0.953 33 A CB -0.273 18.990 19.000 0.438 0.000 1.034 33 A HN 0.207 nan 8.150 nan 0.000 0.536 34 L N -1.555 119.677 121.223 0.016 0.000 2.854 34 L HA 0.120 4.460 4.340 -0.000 0.000 0.249 34 L C 2.014 178.843 176.870 -0.068 0.000 1.091 34 L CA 0.629 55.454 54.840 -0.025 0.000 0.935 34 L CB 0.160 42.223 42.059 0.006 0.000 1.367 34 L HN 0.626 nan 8.230 nan 0.000 0.524 35 E N -0.296 119.863 120.200 -0.067 0.000 2.489 35 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 35 E C 1.082 177.588 176.600 -0.157 0.000 1.057 35 E CA 0.261 56.614 56.400 -0.079 0.000 0.866 35 E CB 0.356 30.037 29.700 -0.032 0.000 0.916 35 E HN 0.158 nan 8.360 nan 0.000 0.500 36 K N 0.398 120.615 120.400 -0.306 0.000 2.502 36 K HA 0.066 4.386 4.320 -0.000 0.000 0.211 36 K C 1.813 178.072 176.600 -0.569 0.000 1.259 36 K CA 1.205 57.177 56.287 -0.525 0.000 0.983 36 K CB 1.141 33.083 32.500 -0.930 0.000 1.054 36 K HN 0.254 nan 8.250 nan 0.000 0.572 37 T N -2.461 111.830 114.554 -0.438 0.000 3.040 37 T HA 0.147 4.497 4.350 -0.000 0.000 0.252 37 T C 1.041 175.660 174.700 -0.135 0.000 1.064 37 T CA 0.719 62.669 62.100 -0.250 0.000 1.110 37 T CB 0.190 68.977 68.868 -0.136 0.000 0.921 37 T HN 0.203 nan 8.240 nan 0.000 0.480 38 G N 1.773 110.502 108.800 -0.118 0.000 2.462 38 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.283 38 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.283 38 G C -0.395 174.477 174.900 -0.046 0.000 1.043 38 G CA 0.099 45.154 45.100 -0.074 0.000 1.300 38 G HN 0.801 nan 8.290 nan 0.000 0.518 39 I N -0.238 120.312 120.570 -0.034 0.000 2.752 39 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 39 I C -0.128 175.982 176.117 -0.012 0.000 1.219 39 I CA -1.361 59.928 61.300 -0.019 0.000 1.030 39 I CB 2.125 40.119 38.000 -0.011 0.000 1.259 39 I HN 0.193 nan 8.210 nan 0.000 0.423 40 N N 5.589 124.283 118.700 -0.009 0.000 2.497 40 N HA 0.237 4.977 4.740 -0.000 0.000 0.268 40 N C -1.922 173.586 175.510 -0.004 0.000 1.171 40 N CA -1.461 51.585 53.050 -0.007 0.000 0.948 40 N CB 1.031 39.514 38.487 -0.006 0.000 1.069 40 N HN 0.297 nan 8.380 nan 0.000 0.460 41 P HA 0.138 nan 4.420 nan 0.000 0.249 41 P C 0.048 177.345 177.300 -0.006 0.000 1.229 41 P CA 0.307 63.404 63.100 -0.004 0.000 0.788 41 P CB 0.305 32.003 31.700 -0.004 0.000 1.072 42 A N -0.404 122.413 122.820 -0.005 0.000 2.238 42 A HA 0.115 4.435 4.320 -0.000 0.000 0.208 42 A C 1.147 178.729 177.584 -0.003 0.000 1.177 42 A CA 0.639 52.673 52.037 -0.005 0.000 0.804 42 A CB -1.089 17.909 19.000 -0.004 0.000 0.823 42 A HN 0.302 nan 8.150 nan 0.000 0.482 43 T N -2.692 111.861 114.554 -0.002 0.000 2.912 43 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 43 T C 0.119 174.820 174.700 0.001 0.000 0.989 43 T CA -0.929 61.171 62.100 0.000 0.000 0.995 43 T CB 1.222 70.090 68.868 0.001 0.000 1.077 43 T HN 0.158 nan 8.240 nan 0.000 0.531 44 R N 0.362 120.864 120.500 0.004 0.000 2.607 44 R HA 0.506 4.846 4.340 -0.000 0.000 0.261 44 R C 1.441 177.748 176.300 0.011 0.000 1.051 44 R CA -0.916 55.188 56.100 0.007 0.000 1.110 44 R CB 0.610 30.916 30.300 0.009 0.000 1.158 44 R HN 0.538 nan 8.270 nan 0.000 0.543 45 V N 1.889 121.812 119.914 0.015 0.000 2.591 45 V HA -0.227 3.893 4.120 -0.000 0.000 0.249 45 V C 2.199 178.306 176.094 0.021 0.000 1.053 45 V CA 1.897 64.209 62.300 0.021 0.000 1.068 45 V CB -0.568 31.273 31.823 0.030 0.000 0.689 45 V HN 0.717 nan 8.190 nan 0.000 0.462 46 K N 2.479 122.891 120.400 0.020 0.000 1.991 46 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 46 K C 0.214 176.823 176.600 0.015 0.000 1.049 46 K CA 1.807 58.105 56.287 0.018 0.000 0.932 46 K CB -0.570 31.940 32.500 0.017 0.000 0.717 46 K HN 0.606 nan 8.250 nan 0.000 0.441 47 D N 1.742 122.149 120.400 0.012 0.000 2.392 47 D HA 0.459 5.099 4.640 -0.000 0.000 0.228 47 D C -0.235 176.070 176.300 0.009 0.000 1.074 47 D CA -0.662 53.344 54.000 0.010 0.000 0.838 47 D CB 1.197 42.001 40.800 0.008 0.000 1.067 47 D HN 0.489 nan 8.370 nan 0.000 0.511 48 L N -1.897 119.331 121.223 0.010 0.000 2.731 48 L HA 0.547 4.887 4.340 -0.000 0.000 0.256 48 L C -0.872 176.003 176.870 0.008 0.000 0.947 48 L CA -1.104 53.741 54.840 0.009 0.000 0.914 48 L CB 1.493 43.559 42.059 0.011 0.000 1.470 48 L HN 0.129 nan 8.230 nan 0.000 0.421 49 T N 1.047 115.604 114.554 0.006 0.000 2.908 49 T HA 0.033 4.383 4.350 -0.000 0.000 0.325 49 T C 1.002 175.707 174.700 0.008 0.000 1.092 49 T CA 0.021 62.124 62.100 0.005 0.000 1.125 49 T CB 0.513 69.382 68.868 0.003 0.000 1.016 49 T HN 0.707 nan 8.240 nan 0.000 0.550 50 E N 0.840 121.044 120.200 0.007 0.000 2.482 50 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 50 E C 1.855 178.460 176.600 0.009 0.000 1.047 50 E CA 0.484 56.890 56.400 0.009 0.000 0.869 50 E CB -0.231 29.474 29.700 0.008 0.000 0.836 50 E HN 0.716 nan 8.360 nan 0.000 0.520 51 A N 0.572 123.396 122.820 0.006 0.000 2.197 51 A HA 0.059 4.379 4.320 -0.000 0.000 0.210 51 A C 1.785 179.372 177.584 0.005 0.000 1.180 51 A CA 0.063 52.103 52.037 0.005 0.000 0.846 51 A CB 0.155 19.156 19.000 0.001 0.000 0.884 51 A HN 0.050 nan 8.150 nan 0.000 0.487 52 E N -0.318 119.886 120.200 0.006 0.000 2.385 52 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 52 E C 1.325 177.935 176.600 0.016 0.000 1.013 52 E CA 0.542 56.946 56.400 0.007 0.000 0.866 52 E CB 0.231 29.933 29.700 0.004 0.000 0.832 52 E HN 0.377 nan 8.360 nan 0.000 0.500 53 V N 0.437 120.362 119.914 0.019 0.000 2.951 53 V HA -0.104 4.016 4.120 -0.000 0.000 0.255 53 V C 1.920 178.031 176.094 0.029 0.000 1.088 53 V CA 0.812 63.128 62.300 0.026 0.000 1.109 53 V CB 0.411 32.249 31.823 0.024 0.000 0.724 53 V HN 0.113 nan 8.190 nan 0.000 0.471 54 V N -0.135 119.793 119.914 0.023 0.000 2.725 54 V HA -0.006 4.114 4.120 -0.000 0.000 0.247 54 V C 2.355 178.465 176.094 0.027 0.000 1.058 54 V CA 1.401 63.715 62.300 0.023 0.000 1.080 54 V CB -0.515 31.318 31.823 0.016 0.000 0.713 54 V HN 0.425 nan 8.190 nan 0.000 0.465 55 R N -0.151 120.362 120.500 0.022 0.000 2.236 55 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 55 R C 2.121 178.446 176.300 0.042 0.000 1.036 55 R CA 0.606 56.719 56.100 0.021 0.000 1.001 55 R CB 0.021 30.320 30.300 -0.002 0.000 0.896 55 R HN 0.386 nan 8.270 nan 0.000 0.464 56 L N 0.700 121.953 121.223 0.049 0.000 2.084 56 L HA -0.043 4.297 4.340 -0.000 0.000 0.202 56 L C 2.293 179.223 176.870 0.100 0.000 1.074 56 L CA 1.576 56.464 54.840 0.080 0.000 0.757 56 L CB -0.782 41.315 42.059 0.064 0.000 0.918 56 L HN 0.188 nan 8.230 nan 0.000 0.444 57 R N -0.059 120.483 120.500 0.070 0.000 2.080 57 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 57 R C 2.041 178.368 176.300 0.044 0.000 1.137 57 R CA 1.650 57.786 56.100 0.060 0.000 0.943 57 R CB -0.150 30.177 30.300 0.045 0.000 0.846 57 R HN 0.352 nan 8.270 nan 0.000 0.431 58 E N 0.002 120.226 120.200 0.041 0.000 2.068 58 E HA -0.285 4.065 4.350 -0.000 0.000 0.207 58 E C 1.786 178.390 176.600 0.007 0.000 1.032 58 E CA 1.824 58.239 56.400 0.025 0.000 0.839 58 E CB -0.648 29.073 29.700 0.035 0.000 0.758 58 E HN 0.498 nan 8.360 nan 0.000 0.457 59 Y N 0.735 120.983 120.300 -0.088 0.000 2.439 59 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 59 Y C 2.096 177.844 175.900 -0.253 0.000 1.130 59 Y CA 0.756 58.758 58.100 -0.162 0.000 1.254 59 Y CB 0.213 38.589 38.460 -0.140 0.000 1.000 59 Y HN -0.174 nan 8.280 nan 0.000 0.554 60 V N -0.330 119.490 119.914 -0.157 0.000 2.685 60 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 60 V C 1.968 178.021 176.094 -0.069 0.000 1.054 60 V CA 1.751 63.979 62.300 -0.120 0.000 1.076 60 V CB -0.075 31.846 31.823 0.164 0.000 0.725 60 V HN 0.321 nan 8.190 nan 0.000 0.467 61 E N -0.020 120.157 120.200 -0.039 0.000 2.447 61 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 61 E C 1.811 178.376 176.600 -0.058 0.000 1.028 61 E CA 0.508 56.916 56.400 0.014 0.000 0.876 61 E CB 0.222 29.945 29.700 0.037 0.000 0.885 61 E HN 0.648 nan 8.360 nan 0.000 0.500 62 N N -1.057 117.542 118.700 -0.168 0.000 2.428 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 62 N C 1.548 176.890 175.510 -0.280 0.000 1.028 62 N CA 1.389 54.337 53.050 -0.171 0.000 0.877 62 N CB 0.142 38.549 38.487 -0.132 0.000 1.064 62 N HN -0.089 nan 8.380 nan 0.000 0.434 63 T N 0.233 114.440 114.554 -0.579 0.000 2.555 63 T HA -0.115 4.235 4.350 -0.000 0.000 0.264 63 T C 0.458 174.908 174.700 -0.416 0.000 1.083 63 T CA 2.193 63.855 62.100 -0.730 0.000 1.179 63 T CB -0.332 67.618 68.868 -1.529 0.000 0.863 63 T HN 0.452 nan 8.240 nan 0.000 0.412 64 W N 1.941 123.150 121.300 -0.152 0.000 2.537 64 W HA 0.658 5.318 4.660 -0.000 0.000 0.591 64 W C -0.514 175.974 176.519 -0.052 0.000 1.460 64 W CA -1.274 56.022 57.345 -0.083 0.000 1.308 64 W CB -0.014 29.403 29.460 -0.072 0.000 3.071 64 W HN -0.015 nan 8.180 nan 0.000 0.738 65 K N 0.307 120.919 120.400 0.354 0.000 2.471 65 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 65 K C -0.979 175.715 176.600 0.156 0.000 0.938 65 K CA -0.592 55.817 56.287 0.204 0.000 0.796 65 K CB 1.823 34.394 32.500 0.117 0.000 1.161 65 K HN 0.390 nan 8.250 nan 0.000 0.425 66 L N 0.372 121.691 121.223 0.159 0.000 2.630 66 L HA 0.409 4.749 4.340 -0.000 0.000 0.170 66 L C 0.469 177.434 176.870 0.158 0.000 1.724 66 L CA -0.370 54.547 54.840 0.128 0.000 3.098 66 L CB -1.006 41.141 42.059 0.147 0.000 2.970 66 L HN 0.786 nan 8.230 nan 0.000 0.834 67 E N 0.104 120.394 120.200 0.150 0.000 2.437 67 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 67 E C 0.820 177.403 176.600 -0.028 0.000 1.030 67 E CA 0.891 57.334 56.400 0.072 0.000 0.934 67 E CB 0.151 29.886 29.700 0.058 0.000 0.943 67 E HN 0.722 nan 8.360 nan 0.000 0.444 68 G N 3.081 111.784 108.800 -0.162 0.000 2.677 68 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.321 68 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.321 68 G C 0.452 175.315 174.900 -0.063 0.000 1.181 68 G CA 1.057 46.081 45.100 -0.127 0.000 0.965 68 G HN 1.043 nan 8.290 nan 0.000 0.548 69 E N -3.663 116.522 120.200 -0.025 0.000 3.975 69 E HA -0.023 4.327 4.350 -0.000 0.000 0.381 69 E C 1.342 177.940 176.600 -0.003 0.000 2.441 69 E CA 0.159 56.557 56.400 -0.002 0.000 2.271 69 E CB -1.143 28.555 29.700 -0.003 0.000 0.766 69 E HN 0.679 nan 8.360 nan 0.000 0.673 70 L N 1.060 122.314 121.223 0.050 0.000 2.051 70 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 70 L C 2.652 179.570 176.870 0.081 0.000 1.076 70 L CA 2.447 57.348 54.840 0.101 0.000 0.758 70 L CB -0.339 41.841 42.059 0.201 0.000 0.890 70 L HN 0.470 nan 8.230 nan 0.000 0.433 71 R N -0.369 120.083 120.500 -0.080 0.000 2.237 71 R HA -0.093 4.247 4.340 -0.000 0.000 0.219 71 R C 1.815 178.039 176.300 -0.128 0.000 1.080 71 R CA 1.257 57.194 56.100 -0.273 0.000 0.995 71 R CB -0.086 29.779 30.300 -0.725 0.000 0.875 71 R HN 0.411 nan 8.270 nan 0.000 0.462 72 A N -0.287 122.487 122.820 -0.078 0.000 2.115 72 A HA 0.035 4.355 4.320 -0.000 0.000 0.211 72 A C 1.904 179.476 177.584 -0.020 0.000 1.169 72 A CA 0.488 52.496 52.037 -0.048 0.000 0.787 72 A CB -0.242 18.732 19.000 -0.043 0.000 0.858 72 A HN 0.477 nan 8.150 nan 0.000 0.474 73 E N 0.370 120.567 120.200 -0.004 0.000 2.072 73 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 73 E C 1.689 178.294 176.600 0.008 0.000 0.982 73 E CA 1.446 57.850 56.400 0.006 0.000 0.803 73 E CB -0.034 29.677 29.700 0.020 0.000 0.755 73 E HN 0.284 nan 8.360 nan 0.000 0.453 74 V N 1.578 121.507 119.914 0.024 0.000 2.469 74 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 74 V C 2.508 178.605 176.094 0.005 0.000 1.064 74 V CA 1.685 64.001 62.300 0.027 0.000 1.066 74 V CB -0.841 31.024 31.823 0.070 0.000 0.667 74 V HN 0.390 nan 8.190 nan 0.000 0.461 75 A N 0.233 123.051 122.820 -0.002 0.000 1.877 75 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 75 A C 2.470 180.040 177.584 -0.024 0.000 1.186 75 A CA 2.146 54.176 52.037 -0.013 0.000 0.620 75 A CB -0.835 18.155 19.000 -0.017 0.000 0.822 75 A HN 0.573 nan 8.150 nan 0.000 0.443 76 A N 0.508 123.317 122.820 -0.019 0.000 1.908 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 76 A C 1.823 179.389 177.584 -0.030 0.000 1.181 76 A CA 1.790 53.815 52.037 -0.021 0.000 0.627 76 A CB -0.732 18.260 19.000 -0.013 0.000 0.818 76 A HN 0.573 nan 8.150 nan 0.000 0.445 77 N N 0.194 118.876 118.700 -0.030 0.000 2.272 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 77 N C 1.477 176.940 175.510 -0.079 0.000 1.014 77 N CA 1.619 54.644 53.050 -0.042 0.000 0.870 77 N CB -0.432 38.035 38.487 -0.032 0.000 0.975 77 N HN 0.648 nan 8.380 nan 0.000 0.433 78 I N 0.608 121.120 120.570 -0.095 0.000 2.703 78 I HA -0.061 4.109 4.170 -0.000 0.000 0.259 78 I C 1.718 177.772 176.117 -0.105 0.000 1.151 78 I CA 0.503 61.708 61.300 -0.160 0.000 1.470 78 I CB -0.020 37.881 38.000 -0.165 0.000 1.112 78 I HN -0.033 nan 8.210 nan 0.000 0.437 79 K N 0.896 121.259 120.400 -0.061 0.000 2.283 79 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 79 K C 2.196 178.774 176.600 -0.037 0.000 1.048 79 K CA 0.845 57.108 56.287 -0.040 0.000 0.948 79 K CB -0.124 32.360 32.500 -0.027 0.000 0.742 79 K HN 0.237 nan 8.250 nan 0.000 0.458 80 R N 1.124 121.598 120.500 -0.042 0.000 2.161 80 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 80 R C 1.719 177.998 176.300 -0.035 0.000 1.055 80 R CA 0.588 56.669 56.100 -0.032 0.000 0.996 80 R CB 0.062 30.345 30.300 -0.028 0.000 0.901 80 R HN 0.128 nan 8.270 nan 0.000 0.456 81 L N 0.934 122.123 121.223 -0.057 0.000 2.552 81 L HA 0.032 4.372 4.340 -0.000 0.000 0.227 81 L C 2.362 179.208 176.870 -0.039 0.000 1.146 81 L CA 0.159 54.966 54.840 -0.055 0.000 0.858 81 L CB -0.086 41.911 42.059 -0.103 0.000 0.969 81 L HN 0.281 nan 8.230 nan 0.000 0.451 82 M N 0.484 120.062 119.600 -0.037 0.000 2.595 82 M HA -0.062 4.418 4.480 -0.000 0.000 0.248 82 M C 1.335 177.628 176.300 -0.012 0.000 1.119 82 M CA 0.757 56.044 55.300 -0.021 0.000 1.079 82 M CB -0.506 32.082 32.600 -0.020 0.000 1.472 82 M HN 0.343 nan 8.290 nan 0.000 0.501 83 D N 2.187 122.580 120.400 -0.012 0.000 2.088 83 D HA -0.292 4.348 4.640 -0.000 0.000 0.295 83 D C 1.478 177.777 176.300 -0.002 0.000 1.473 83 D CA 1.794 55.790 54.000 -0.006 0.000 1.214 83 D CB -0.800 39.997 40.800 -0.005 0.000 2.182 83 D HN 0.350 nan 8.370 nan 0.000 0.690 84 I N -0.393 120.179 120.570 0.003 0.000 3.030 84 I HA 0.190 4.360 4.170 -0.000 0.000 0.270 84 I C 1.710 177.832 176.117 0.009 0.000 1.211 84 I CA 1.113 62.417 61.300 0.006 0.000 1.479 84 I CB -0.940 37.066 38.000 0.009 0.000 1.105 84 I HN 0.730 nan 8.210 nan 0.000 0.447 85 G N 2.195 111.001 108.800 0.009 0.000 2.629 85 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.154 85 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.154 85 G C 0.339 175.254 174.900 0.026 0.000 1.077 85 G CA -0.329 44.777 45.100 0.010 0.000 0.831 85 G HN 0.479 nan 8.290 nan 0.000 0.495 86 C N -1.127 118.194 119.300 0.035 0.000 2.796 86 C HA 0.455 4.915 4.460 -0.000 0.000 0.394 86 C C 1.845 176.895 174.990 0.099 0.000 1.276 86 C CA 0.249 59.309 59.018 0.070 0.000 2.038 86 C CB -0.127 27.651 27.740 0.063 0.000 2.709 86 C HN 0.841 nan 8.230 nan 0.000 0.709 87 Y N 1.333 121.647 120.300 0.023 0.000 2.070 87 Y HA -0.138 4.412 4.550 -0.000 0.000 0.280 87 Y C 2.910 178.842 175.900 0.052 0.000 1.148 87 Y CA 2.539 60.657 58.100 0.030 0.000 1.125 87 Y CB -0.388 38.086 38.460 0.023 0.000 0.975 87 Y HN 0.784 nan 8.280 nan 0.000 0.492 88 R N 0.154 120.805 120.500 0.252 0.000 2.328 88 R HA -0.063 4.277 4.340 -0.000 0.000 0.207 88 R C 2.073 178.441 176.300 0.113 0.000 1.056 88 R CA 0.784 56.993 56.100 0.181 0.000 1.016 88 R CB -0.537 29.878 30.300 0.191 0.000 0.872 88 R HN 0.580 nan 8.270 nan 0.000 0.471 89 G N 1.081 109.913 108.800 0.053 0.000 2.425 89 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.213 89 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.213 89 G C 0.833 175.746 174.900 0.021 0.000 1.201 89 G CA -0.041 45.061 45.100 0.003 0.000 0.799 89 G HN 0.107 nan 8.290 nan 0.000 0.534 90 L N -1.242 119.969 121.223 -0.020 0.000 2.348 90 L HA 0.125 4.465 4.340 -0.000 0.000 0.200 90 L C 1.921 178.753 176.870 -0.064 0.000 1.154 90 L CA -0.016 54.792 54.840 -0.052 0.000 0.856 90 L CB 0.155 42.149 42.059 -0.107 0.000 1.297 90 L HN 0.333 nan 8.230 nan 0.000 0.550 91 R N -1.374 119.050 120.500 -0.127 0.000 3.872 91 R HA -0.293 4.047 4.340 -0.000 0.000 0.377 91 R C 1.548 177.766 176.300 -0.136 0.000 0.628 91 R CA 2.077 58.077 56.100 -0.166 0.000 1.612 91 R CB -1.836 28.303 30.300 -0.269 0.000 2.008 91 R HN 0.707 nan 8.270 nan 0.000 0.414 92 H N 0.166 119.187 119.070 -0.082 0.000 2.502 92 H HA 0.142 4.698 4.556 -0.000 0.000 0.283 92 H C 2.070 177.372 175.328 -0.045 0.000 1.015 92 H CA 1.440 57.458 56.048 -0.049 0.000 1.298 92 H CB 0.032 29.772 29.762 -0.036 0.000 1.411 92 H HN 0.095 nan 8.280 nan 0.000 0.556 93 R N -0.374 120.159 120.500 0.055 0.000 2.200 93 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 93 R C 1.470 177.761 176.300 -0.014 0.000 1.033 93 R CA 0.631 56.739 56.100 0.014 0.000 1.000 93 R CB 0.350 30.650 30.300 -0.000 0.000 0.906 93 R HN -0.016 nan 8.270 nan 0.000 0.462 94 R N -1.342 119.134 120.500 -0.039 0.000 2.437 94 R HA 0.253 4.593 4.340 -0.000 0.000 0.257 94 R C 0.100 176.367 176.300 -0.056 0.000 0.927 94 R CA 0.616 56.687 56.100 -0.048 0.000 1.078 94 R CB 0.916 31.180 30.300 -0.060 0.000 1.161 94 R HN 0.226 nan 8.270 nan 0.000 0.529 95 G N 0.914 109.672 108.800 -0.069 0.000 2.198 95 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 95 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 95 G C -0.401 174.442 174.900 -0.095 0.000 1.042 95 G CA 0.507 45.560 45.100 -0.077 0.000 0.791 95 G HN 0.206 nan 8.290 nan 0.000 0.502 96 L N 0.325 121.473 121.223 -0.125 0.000 2.354 96 L HA 0.586 4.926 4.340 -0.000 0.000 0.269 96 L C -2.017 174.765 176.870 -0.146 0.000 1.005 96 L CA -2.697 52.077 54.840 -0.110 0.000 0.819 96 L CB 2.483 44.491 42.059 -0.086 0.000 1.311 96 L HN -0.114 nan 8.230 nan 0.000 0.423 97 P HA 0.115 nan 4.420 nan 0.000 0.276 97 P C -1.001 176.277 177.300 -0.037 0.000 1.243 97 P CA -0.118 62.931 63.100 -0.085 0.000 0.768 97 P CB 1.162 32.837 31.700 -0.042 0.000 0.856 98 V N 5.826 125.734 119.914 -0.011 0.000 2.409 98 V HA 0.422 4.542 4.120 -0.000 0.000 0.290 98 V C 0.795 176.948 176.094 0.099 0.000 1.017 98 V CA -0.350 61.959 62.300 0.015 0.000 0.841 98 V CB 1.362 33.208 31.823 0.038 0.000 1.003 98 V HN 0.492 nan 8.190 nan 0.000 0.426 99 R N 2.890 123.436 120.500 0.076 0.000 2.579 99 R HA 0.408 4.748 4.340 -0.000 0.000 0.386 99 R C 0.684 177.023 176.300 0.065 0.000 1.065 99 R CA -0.093 56.052 56.100 0.075 0.000 1.143 99 R CB 1.564 31.894 30.300 0.050 0.000 1.357 99 R HN 1.051 nan 8.270 nan 0.000 0.644 100 G N 2.026 110.882 108.800 0.094 0.000 2.330 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.239 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.239 100 G C -0.227 174.697 174.900 0.041 0.000 0.818 100 G CA 0.377 45.520 45.100 0.072 0.000 1.189 100 G HN 0.425 nan 8.290 nan 0.000 0.337 101 Q N 0.548 120.372 119.800 0.039 0.000 3.093 101 Q HA 0.628 4.968 4.340 -0.000 0.000 0.324 101 Q C 0.380 176.393 176.000 0.021 0.000 0.944 101 Q CA -1.001 54.815 55.803 0.023 0.000 0.741 101 Q CB 1.171 29.918 28.738 0.015 0.000 2.994 101 Q HN 0.451 nan 8.270 nan 0.000 0.323 102 R N 1.197 121.706 120.500 0.014 0.000 2.435 102 R HA 0.291 4.631 4.340 -0.000 0.000 0.308 102 R C 0.008 176.313 176.300 0.008 0.000 0.975 102 R CA 0.132 56.239 56.100 0.012 0.000 0.867 102 R CB 1.504 31.809 30.300 0.008 0.000 1.171 102 R HN 0.783 nan 8.270 nan 0.000 0.470 103 T N -1.070 113.489 114.554 0.010 0.000 3.009 103 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 103 T C 1.783 176.484 174.700 0.002 0.000 1.063 103 T CA 0.151 62.252 62.100 0.003 0.000 1.139 103 T CB 0.110 68.980 68.868 0.002 0.000 0.890 103 T HN 0.458 nan 8.240 nan 0.000 0.471 104 R N 1.949 122.452 120.500 0.005 0.000 2.103 104 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 104 R C 1.898 178.199 176.300 0.002 0.000 1.142 104 R CA 2.233 58.335 56.100 0.004 0.000 0.960 104 R CB -0.831 29.472 30.300 0.005 0.000 0.858 104 R HN 0.694 nan 8.270 nan 0.000 0.439 105 T N -0.927 113.628 114.554 0.002 0.000 3.685 105 T HA 0.134 4.484 4.350 -0.000 0.000 0.215 105 T C 1.031 175.730 174.700 -0.001 0.000 0.797 105 T CA -0.191 61.909 62.100 0.000 0.000 1.962 105 T CB -0.514 68.355 68.868 0.001 0.000 2.541 105 T HN 0.151 nan 8.240 nan 0.000 0.359 106 N N 2.120 120.820 118.700 -0.001 0.000 2.122 106 N HA 0.239 4.979 4.740 -0.000 0.000 0.223 106 N C 1.350 176.857 175.510 -0.005 0.000 1.210 106 N CA 1.378 54.426 53.050 -0.003 0.000 0.915 106 N CB -1.300 37.185 38.487 -0.002 0.000 0.935 106 N HN 1.161 nan 8.380 nan 0.000 0.375 107 A N -1.928 120.888 122.820 -0.006 0.000 2.905 107 A HA -0.224 4.096 4.320 -0.000 0.000 0.260 107 A C 1.365 178.941 177.584 -0.013 0.000 1.398 107 A CA 1.257 53.288 52.037 -0.010 0.000 0.840 107 A CB -1.880 17.114 19.000 -0.010 0.000 1.059 107 A HN 0.391 nan 8.150 nan 0.000 0.647 108 R N -0.166 120.327 120.500 -0.011 0.000 2.152 108 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 108 R C 2.207 178.499 176.300 -0.014 0.000 1.117 108 R CA 2.058 58.151 56.100 -0.011 0.000 0.981 108 R CB -1.004 29.291 30.300 -0.008 0.000 0.870 108 R HN 0.756 nan 8.270 nan 0.000 0.451 109 T N -0.013 114.532 114.554 -0.014 0.000 2.622 109 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 109 T C 1.777 176.465 174.700 -0.021 0.000 1.047 109 T CA 1.472 63.564 62.100 -0.015 0.000 1.159 109 T CB -0.117 68.743 68.868 -0.013 0.000 0.863 109 T HN 0.261 nan 8.240 nan 0.000 0.422 110 R N 0.554 121.035 120.500 -0.030 0.000 2.161 110 R HA 0.161 4.501 4.340 -0.000 0.000 0.213 110 R C 1.069 177.345 176.300 -0.041 0.000 1.055 110 R CA 0.389 56.462 56.100 -0.044 0.000 0.996 110 R CB 0.082 30.340 30.300 -0.070 0.000 0.901 110 R HN 0.317 nan 8.270 nan 0.000 0.456 111 K N 0.309 120.689 120.400 -0.033 0.000 2.276 111 K HA 0.055 4.375 4.320 -0.000 0.000 0.259 111 K C 0.248 176.835 176.600 -0.021 0.000 1.001 111 K CA -0.059 56.211 56.287 -0.028 0.000 0.927 111 K CB 0.692 33.179 32.500 -0.022 0.000 0.969 111 K HN 0.081 nan 8.250 nan 0.000 0.490 112 G N 4.424 113.212 108.800 -0.019 0.000 2.690 112 G HA2 0.122 4.082 3.960 -0.000 0.000 0.294 112 G HA3 0.122 4.082 3.960 -0.000 0.000 0.294 112 G C -2.132 172.761 174.900 -0.012 0.000 0.793 112 G CA -0.663 44.428 45.100 -0.015 0.000 1.818 112 G HN 0.562 nan 8.290 nan 0.000 0.515 113 P HA -0.186 nan 4.420 nan 0.000 0.180 113 P C -0.216 177.080 177.300 -0.007 0.000 0.986 113 P CA 0.471 63.567 63.100 -0.006 0.000 0.837 113 P CB 0.016 31.712 31.700 -0.006 0.000 0.882 114 R N 2.893 123.390 120.500 -0.006 0.000 2.404 114 R HA 0.094 4.434 4.340 -0.000 0.000 0.315 114 R C 0.804 177.101 176.300 -0.005 0.000 1.032 114 R CA 0.085 56.182 56.100 -0.006 0.000 0.992 114 R CB 0.425 30.722 30.300 -0.005 0.000 0.959 114 R HN 0.351 nan 8.270 nan 0.000 0.428 115 K N 2.863 123.259 120.400 -0.006 0.000 2.250 115 K HA 0.122 4.442 4.320 -0.000 0.000 0.280 115 K C 0.123 176.721 176.600 -0.005 0.000 1.098 115 K CA -0.182 56.101 56.287 -0.005 0.000 0.916 115 K CB 1.078 33.574 32.500 -0.006 0.000 1.209 115 K HN 0.440 nan 8.250 nan 0.000 0.461 116 T N 0.000 114.552 114.554 -0.004 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 116 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658